Thermodynamic stability of metallic materials and their many properties are strongly affected by presence of defects in crystal lattices. An analysis of changes in interatomic bonding induced by defects is required to reveal the exact nature of defect-related phenomena. Ab initio atomistic simulations based on density functional theory are an ideal tool for such task. Information about “bond...
Magnetostriction is a physical phenomenon in which the process of magnetization induces a change in shape or dimension of a magnetic material. Nowadays, materials with large magnetostriction are used in many electromagnetic microdevices as actuators and sensors. By contrast, magnetic materials with extremely low magnetostriction are required in applications such as for electric transformers....
Diamond-based compounds own a large band gap about the Fermi level making them ideal candidate materials to build nanoengineered devices with wide applicability in nanophotonics, optomechanics, photovoltaics and electronics. However, the band gap must be suitably tuned for each target application.
With this aim, we performed quantum mechanical simulations of diamond-based materials doped...
